N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide

C35H39Br2N7O4 — CID 68854516

About N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide

N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide (PubChem CID 68854516) has the molecular formula C35H39Br2N7O4 and a molecular weight of 781.55 g/mol. Its IUPAC name is N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide
• PubChem CID: 68854516
• Molecular Formula: C35H39Br2N7O4
• Molecular Weight: 781.55 g/mol
• Exact Mass: 779.14
• IUPAC Name: N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide
• SMILES: Nc1c(Br)cc(C[C@@H](NC(=O)N2CCC(N3C(=O)NC(Cc4ccccc4)C3=O)CC2)C(=O)N2CCC(c3ccncc3)CC2)cc1Br
• InChI: InChI=1S/C35H39Br2N7O4/c36-27-18-23(19-28(37)31(27)38)21-29(32(45)42-14-8-25(9-15-42)24-6-12-39-13-7-24)40-34(47)43-16-10-26(11-17-43)44-33(46)30(41-35(44)48)20-22-4-2-1-3-5-22/h1-7,12-13,18-19,25-26,29-30H,8-11,14-17,20-21,38H2,(H,40,47)(H,41,48)/t29-,30?/m1/s1
• InChIKey: PBFPBCGGKIOJIO-IDCGIGBZSA-N
• XLogP: 4.84
• TPSA: 140.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.55
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide (CID 68854516) is N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide is Nc1c(Br)cc(C[C@@H](NC(=O)N2CCC(N3C(=O)NC(Cc4ccccc4)C3=O)CC2)C(=O)N2CCC(c3ccncc3)CC2)cc1Br.

What is the InChIKey of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide?

The InChIKey is PBFPBCGGKIOJIO-IDCGIGBZSA-N. The full InChI is InChI=1S/C35H39Br2N7O4/c36-27-18-23(19-28(37)31(27)38)21-29(32(45)42-14-8-25(9-15-42)24-6-12-39-13-7-24)40-34(47)43-16-10-26(11-17-43)44-33(46)30(41-35(44)48)20-22-4-2-1-3-5-22/h1-7,12-13,18-19,25-26,29-30H,8-11,14-17,20-21,38H2,(H,40,47)(H,41,48)/t29-,30?/m1/s1.

What are the key properties of N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide?

N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide has a molecular weight of 781.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(4-benzyl-2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 68854516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).